MMsINC Database Search


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MMsINC code: MMs01913701

Type: Neutral
Formula: C₂₁H₁₆FN₅

SMILES:

Fc1ccc(cc1)/C(=N\Nc1nc(nc2c1cccc2)-c1ncccc1)/C

InChI:

InChI=1/C21H16FN5/c1-14(15-9-11-16(22)12-10-15)26-27-20-17-6-2-3-7-18(17)24-21(25-20)19-8-4-5-13-23-19/h2-13H,1H3,(H,24,25,27)/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.376 kcal/mol

Physical Properties
Molecular Weight: 357.392 g/mol	logS: -6.06517	SlogP: 4.667	Reactive groups: 0

Topological Properties
Globularity: 0.00269806	Sterimol/B1: 2.10311	Sterimol/B2: 2.51204	Sterimol/B3: 4.0353
Sterimol/B4: 10.1015	Sterimol/L: 15.6192

Surface and Volume Properties
Accessible surface: 617.912	Positive charged surface: 332.665	Negative charged surface: 279.929	Volume: 335.625
Hydrophobic surface: 541.943	Hydrophilic surface: 75.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.